Cheminformatic Tools and Databases for Pharmacology

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1 INNClassRoute (list)PK parameters= Cmax; Tmax; F: bioavailability; t1/2: half-life; VD: volume of distribution; Cl: clearance; PPB: plasma protein binding;(EQN means that value was calculated using VD=(Cl*t1/2)/0.693)Primary Target and PDB code of Protein-Drug complexTargets from DrugCentral Links
TIOTROPIUM

TIOTROPIUM


ATC R03BB04
ATC R03BB54
ATC R03AL06
ATC R03AL10

RESPIRATORY
BRONCHODILATOR
ANTICHOLINERGIC
MUSCARINIC ANTAGONISTS
PARASYMPATHOLYTICS
COPD

INHALATION

Cmax 0.010 NANOMOLAR

F 19.5 PERCENT (INHALATION) AND 2.5 PERCENT (ORAL)

VD 2080 LITER (65 KILOGRAM)

PPB 72 PERCENT

Cl 52.8 LITER / HOUR

HT 132 HOUR

SOLUBILITY SPARINGLY SOLUBLE IN WATER

MUSCARINIC ACETYLCHOLINE RECEPTOR (M1-M5)

PDB 4DAJ (STRUCTURE OF THE M3 MUSCARINIC ACETYLCHOLINE RECEPTOR)

LIGAND CODE = 0HK (link to the list of PDB complexes)

Download experimental 3D coordinates of 0HK with added hydrogens

MUSCARINIC ACETYLCHOLINE RECEPTOR M3 ANTAGONIST CHEMBL245 MUSCARINIC ACETYLCHOLINE RECEPTOR M3 P20309 MUSCARINIC ACETYLCHOLINE RECEPTOR M3 HOMO SAPIENS MEMBRANE RECEPTOR 7TM1 SMALLMOL MONOAMINE RECEPTOR ACETYLCHOLINE RECEPTORANSM (in French)

Dailymed
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SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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